Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study
文献类型：期刊论文
| 作者 | Peng, Cheng2,3,4; Atilaw, Yoseph1; Wang, Jinan2,3; Xu, Zhijian2,3,4 ; Poongavanam, Vasanthanathan1; Shi, Jiye2,3; Kihlberg, Jan1; Zhu, Weiliang2,3,4; Erdelyi, Mate1
|
| 刊名 | ACS OMEGA
 |
| 出版日期 | 2019-12-24 |
| 卷号 | 4期号:26页码:22245-22250 |
| ISSN号 | 2470-1343 |
| DOI | 10.1021/acsomega.9b03797 |
| 通讯作者 | Zhu, Weiliang(wlzhu@simm.ac.cn) ; Erdelyi, Mate(mate.erdelyi@kemi.uu.se) |
| 英文摘要 | The replica exchange molecular dynamics (REMD) simulation is demonstrated to readily predict the conformations of the macrocyclic drug lorlatinib, as validated by solution NMR studies. In aqueous solution, lorlatinib adopts a conformer identical to its target bound structure. This conformer is stabilized by an extensive hydrogen bond network to the solvents. In chloroform, lorlatinib populates two conformers with the second one being less polar, which may contribute to lorlatinib's ability to cross cell membranes. |
| WOS关键词 | ARTIFICIAL MACROCYCLES ; DISCOVERY ; INHIBITOR ; PERMEABILITY ; PF-06463922 ; GENERATION ; POTENT ; ALK ; HYPOTHESIS ; MOLECULES |
| 资助项目 | National Key Research and Development Program[2016YFA0502301] ; National Natural Science Foundation of China[81573350] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000504635000068 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/282249]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Zhu, Weiliang; Erdelyi, Mate |
| 作者单位 | 1.Uppsala Univ, Dept Chem BMC, Box 576, SE-75123 Uppsala, Sweden 2.Chinese Acad Sci, Shanghai Inst Mat Med, Key Lab Receptor Res, 555 Zuchongzhi Rd, Shanghai 201203, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, 555 Zuchongzhi Rd, Shanghai 201203, Peoples R China 4.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Peng, Cheng,Atilaw, Yoseph,Wang, Jinan,et al. Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study[J]. ACS OMEGA,2019,4(26):22245-22250. |
| APA | Peng, Cheng.,Atilaw, Yoseph.,Wang, Jinan.,Xu, Zhijian.,Poongavanam, Vasanthanathan.,...&Erdelyi, Mate.(2019).Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study.ACS OMEGA,4(26),22245-22250. |
| MLA | Peng, Cheng,et al."Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study".ACS OMEGA 4.26(2019):22245-22250. |
入库方式： OAI收割
来源：上海药物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。